(2R)-3-(methylsulfanyl)-2-[(2R)-3-(methylsulfanyl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanamido]propanoic acid

• ChemBase ID: 217452
• Molecular Formular: C25H32N2O7S2
• Molecular Mass: 536.66078
• Monoisotopic Mass: 536.16509337
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CSC)CSC
• Canonical SMILES: CSC[C@@H](C(=O)N[C@H](C(=O)O)CSC)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C25H32N2O7S2/c1-13-15-8-14-6-7-25(2,3)34-19(14)10-20(15)33-24(32)16(13)9-21(28)26-17(11-35-4)22(29)27-18(12-36-5)23(30)31/h8,10,17-18H,6-7,9,11-12H2,1-5H3,(H,26,28)(H,27,29)(H,30,31)/t17-,18-/m0/s1
• InChIKey: NIBQZUNVWYMGNB-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(methylsulfanyl)-2-[(2R)-3-(methylsulfanyl)-2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)propanamido]propanoic acid
• IUPAC Traditional name: (2R)-3-(methylsulfanyl)-2-[(2R)-3-(methylsulfanyl)-2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)propanamido]propanoic acid

Database IDs

• PubChem SID: 164273362
• PubChem CID: 16407486

CALCULATED PROPERTIES

• Acid pKa: 3.7870297
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7099295
• LogD (pH = 7.4): -0.8436465
• Log P: 2.4246535
• Molar Refractivity: 139.2343 cm^3
• Polarizability: 54.171185 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds